1,3-Dichloro-2-(chloromethyl)-4-methylbenzene

Introduction

CAS No. :	1379325-36-6	MDL No. :	MFCD09999720
Formula :	C8H7Cl3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFYOOPHGLJWGNL-UHFFFAOYSA-N
M.W :	209.50	Pubchem ID :	71463779
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.19
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) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	3.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0234 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0492 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00189 mg/ml ; 0.00000904 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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