(2-Fluoro-3-nitrophenyl)methanol

Introduction

CAS No. :	946126-95-0	MDL No. :	MFCD09835208
Formula :	C7H6FNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWEPNYHVJVFJRO-UHFFFAOYSA-N
M.W :	171.13	Pubchem ID :	29919768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.35
TPSA :	66.05 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.04 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	1.94 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.25 mg/ml ; 0.0131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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