4-Methoxybenzhydrol

Introduction

CAS No. :	720-44-5	MDL No. :	MFCD00014398
Formula :	C14H14O2	Boiling Point :	-
Linear Structure Formula :	CH3OC6H4CHOH(C6H5)	InChI Key :	BEGZWXVLBIZFKQ-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	95375
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.55
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0885 mg/ml ; 0.000413 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.126 mg/ml ; 0.000587 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00644 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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