4-(Trifluoromethyl)benzene-1,2-diamine

Introduction

CAS No. :	368-71-8	MDL No. :	MFCD00042456
Formula :	C7H7F3N2	Boiling Point :	-
Linear Structure Formula :	CF3C6H3(NH2)2	InChI Key :	RQWJHUJJBYMJMN-UHFFFAOYSA-N
M.W :	176.14	Pubchem ID :	520822
Synonyms :		Chemical Name :	4-(Trifluoromethyl)benzene-1,2-diamine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.25
TPSA :	52.04 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.93 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.56 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.482 mg/ml ; 0.00274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P309-P310	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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