4-Amino-2-(trifluoromethyl)benzamide

Introduction

CAS No. :	934600-95-0	MDL No. :	MFCD27933529
Formula :	C8H7F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFCGTQFWCJKPMA-UHFFFAOYSA-N
M.W :	204.15	Pubchem ID :	18543183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.94
TPSA :	69.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	10.4 mg/ml ; 0.0512 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	20.3 mg/ml ; 0.0994 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.617 mg/ml ; 0.00302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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