1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene

Introduction

CAS No. :	50528-86-4	MDL No. :	MFCD00037029
Formula :	C8H3ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEPYOPYMWSHRIW-UHFFFAOYSA-N
M.W :	221.56	Pubchem ID :	2733263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.24
TPSA :	29.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0191 mg/ml ; 0.0000863 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00612 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0278 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.86

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P284-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H227-H301+H331-H315-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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