1,3,5-Tris(chloromethyl)-2,4,6-trimethylbenzene

Introduction

CAS No. :	3849-01-2	MDL No. :	MFCD00229016
Formula :	C12H15Cl3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHQFMPNZCIHSPC-UHFFFAOYSA-N
M.W :	265.61	Pubchem ID :	291188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.63
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	6.24
Consensus Log Po/w :	4.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0161 mg/ml ; 0.0000605 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.89
Solubility :	0.0343 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.62
Solubility :	0.0000633 mg/ml ; 0.000000238 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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