4-Methyl-3-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	261952-06-1	MDL No. :	MFCD01631597
Formula :	C9H6F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWAGJCPTOFPGIS-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	2775598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.12
TPSA :	23.79 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.153 mg/ml ; 0.000824 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.165 mg/ml ; 0.000892 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0323 mg/ml ; 0.000175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P361-P363-P405-P501	UN#:	3439
Hazard Statements:	H311-H315-H319-H302+H332	Packing Group:	Ⅲ
GHS Pictogram:

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