1,3-Bis(chloromethyl)benzene

Introduction

CAS No. :	626-16-4	MDL No. :	MFCD00000912
Formula :	C8H8Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRJWOKACBGZOKT-UHFFFAOYSA-N
M.W :	175.06	Pubchem ID :	12275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.97
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.196 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.74 mg/ml ; 0.00423 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.00643 mg/ml ; 0.0000367 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P284-P305+P351+P338-P310	UN#:	2811
Hazard Statements:	H302-H315-H319-H330-H335	Packing Group:	Ⅱ
GHS Pictogram:

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