Compound information

Natural Products
ZC2091971
Molecular Formula
C20H16O2
Molecular Weight
288.115029752 g/mol
Structure
IUPAC Name
4-[hydroxy(diphenyl)methyl]benzaldehyde
InChI
InChI=1S/C20H16O2/c21-15-16-11-13-19(14-12-16)20(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,22H
InChI Key
SMVFLFVQDXKQHR-UHFFFAOYSA-N
SMILES
O=Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1
Source
ZINC000071788737

Warheads

Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 22 Ring Count 3
Heteroatom Count 2 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 37.3 Å2 LogP 3.51
LogS -4.073 LogD 3.352


Absorption

Property Value Property Value
Pgp inhibitor 0.289 Pgp substrate 0.002
HIA 0.978 F20 % 0.002
F30 % 0.11 Caco-2 -4.671
MDCK -4.445


Distribution

Property Value Property Value
BBB Penetration 0.231 PPB 90.345
VD 1.413 Fu 2.053


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.017 CYP1A2 substrate 0.673
CYP2A6 substrate 0.639 CYP2B6 substrate 0.808
CYP2C19 inhibitor 0.27 CYP2C19 substrate 0.933
CYP2C8 substrate 0.936 CYP2C9 inhibitor 0.348
CYP2C9 substrate 0.477 CYP2D6 inhibitor 0.448
CYP2D6 substrate 0.868 CYP2E1 substrate 0.389
CYP3A4 inhibitor 0.122 CYP3A4 substrate 0.971


Excretion

Property Value Property Value
T1/2 0.041 CL 5.249


Toxicity

Property Value Property Value
hERG Blockers 0.095 Hepatotoxicity 0.953
Mutagenicity 0.011 Rat Oral Acute Toxicity 0.008
FDAMDD 0.603 Skin Sensitization 0.964
Carcinogenicity 0.339 Eye Corrosion 0.003
Eye Irritation 0.989 Respiratory Toxicity 0.128


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.46 IGC50 4.246
LC50FM 4.912 LC50DM 4.945


Tox21 Pathway

Property Value Property Value
NR-AR 0.298 NR-AR-LBD 0.24
NR-AhR 0.276 NR-Aromatase 0.246
NR-ER 0.714 NR-ER-LBD 0.659
NR-PPAR-gamma 0.705 SR-ARE 0.142
SR-ATAD5 0.588 SR-HSE 0.204
SR-MMP 0.881 SR-p53 0.848


Similar covalent inhibitors

CI000001

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.