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

Introduction

CAS No. :	658-89-9	MDL No. :	MFCD03094278
Formula :	C7H7F3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PIOKGAUSPFWRMD-UHFFFAOYSA-N
M.W :	192.14	Pubchem ID :	2773959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.93
TPSA :	61.27 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.776 mg/ml ; 0.00404 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.352 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.943 mg/ml ; 0.00491 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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