90357-53-2|N-(4-Cyano-3-(trifluoromethyl)phenyl)methacrylamide

Introduction

CAS No. :	90357-53-2	MDL No. :	MFCD03411609
Formula :	C12H9F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHWDZLSGDDXUSM-UHFFFAOYSA-N
M.W :	254.21	Pubchem ID :	11149469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.61
TPSA :	52.89 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.211 mg/ml ; 0.00083 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0939 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0157 mg/ml ; 0.0000619 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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