4-Amino-3-fluorophenol

Introduction

CAS No. :	399-95-1	MDL No. :	MFCD00077452
Formula :	C6H6FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNPLTKHJEAFOCA-UHFFFAOYSA-N
M.W :	127.12	Pubchem ID :	2735919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.83
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 :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.01 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	2.89 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.52 mg/ml ; 0.0199 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P261-P273-P272-P270-P202-P201-P264-P280-P302+P352-P391-P308+P313-P362+P364-P333+P313-P301+P312+P330-P405	UN#:	3077
Hazard Statements:	H302-H317-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

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