4-(Hydroxydiphenylmethyl)benzoic acid

Introduction

CAS No. :	19672-49-2	MDL No. :	MFCD01851481
Formula :	C20H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPZWBWPALJLUBJ-UHFFFAOYSA-N
M.W :	304.34	Pubchem ID :	348961
Synonyms :		Chemical Name :	4-(Hydroxydiphenylmethyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.39
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	3.75
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.00454 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00137 mg/ml ; 0.00000451 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000165 mg/ml ; 0.000000543 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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