(E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene

Introduction

CAS No. :	115665-96-8	MDL No. :	MFCD00176733
Formula :	C9H6F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOKALPUCIXWJLV-SNAWJCMRSA-N
M.W :	217.14	Pubchem ID :	688227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.64
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.112 mg/ml ; 0.000516 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0334 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.376 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P273-P280-P284-P301+P312+P330-P304+P340-P305+P351+P338-P337+P313-P342+P311-P501	UN#:	3077
Hazard Statements:	H302-H319-H334-H412	Packing Group:	Ⅲ
GHS Pictogram:

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