(Chloromethanetriyl)tribenzene

Introduction

CAS No. :	76-83-5	MDL No. :	MFCD00000813
Formula :	C19H15Cl	Boiling Point :	-
Linear Structure Formula :	CCl(C6H5)3	InChI Key :	JBWKIWSBJXDJDT-UHFFFAOYSA-N
M.W :	278.77	Pubchem ID :	6456
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.06
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	5.11
Log Po/w (MLOGP) :	5.62
Log Po/w (SILICOS-IT) :	5.53
Consensus Log Po/w :	4.94

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00126 mg/ml ; 0.00000453 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.00279 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.09
Solubility :	0.00000225 mg/ml ; 0.0000000081 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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