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

Introduction

CAS No. :	859027-06-8	MDL No. :	MFCD11847130
Formula :	C8H6F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHXSMIURLXWUMB-UHFFFAOYSA-N
M.W :	221.13	Pubchem ID :	53401452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.39
TPSA :	66.05 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.857 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.389 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.696 mg/ml ; 0.00315 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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