864070-18-8|4-(5-Bromo-2-chlorobenzyl)phenol

Introduction

CAS No. :	864070-18-8	MDL No. :	MFCD19441145
Formula :	C13H10BrClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CSQCYSDEAYXXTN-UHFFFAOYSA-N
M.W :	297.58	Pubchem ID :	57423751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.63
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	4.53
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.21

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00216 mg/ml ; 0.00000727 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00321 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.2
Solubility :	0.000187 mg/ml ; 0.000000628 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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

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