(2-Amino-4-(trifluoromethyl)phenyl)methanol

Introduction

CAS No. :	186602-93-7	MDL No. :	MFCD17215842
Formula :	C8H8F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBFFHFYJSAIIDB-UHFFFAOYSA-N
M.W :	191.15	Pubchem ID :	18697900
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.98
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.83 mg/ml ; 0.00434 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.797 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.334 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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