(3-Amino-2-fluorophenyl)methanol

Introduction

CAS No. :	1051899-73-0	MDL No. :	MFCD11846488
Formula :	C7H8FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHBSPQXMPAFUKP-UHFFFAOYSA-N
M.W :	141.14	Pubchem ID :	53249229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.93
TPSA :	46.25 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	5.84 mg/ml ; 0.0414 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	14.1 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.07 mg/ml ; 0.00757 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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