1-Benzyl-2-(chloromethyl)benzene

Introduction

CAS No. :	7510-28-3	MDL No. :	MFCD12025181
Formula :	C14H13Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPCDKGCUDQLTIX-UHFFFAOYSA-N
M.W :	216.71	Pubchem ID :	82021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.66
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	4.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0124 mg/ml ; 0.0000572 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.0248 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.0000977 mg/ml ; 0.000000451 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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