4-Chloro-3-(trifluoromethoxy)benzonitrile

Introduction

CAS No. :	886501-50-4	MDL No. :	MFCD06660261
Formula :	C8H3ClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODWSOYAYOGSZIG-UHFFFAOYSA-N
M.W :	221.56	Pubchem ID :	17750707
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 :	42.85
TPSA :	33.02 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0593 mg/ml ; 0.000268 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0332 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0409 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3439
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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