5-Fluoro-3-nitrobenzene-1,2-diamine

Introduction

CAS No. :	170098-85-8	MDL No. :	MFCD26743427
Formula :	C6H6FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSMCJPBOBDFJHM-UHFFFAOYSA-N
M.W :	171.13	Pubchem ID :	15429090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.03
TPSA :	97.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.46 mg/ml ; 0.00855 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.16 mg/ml ; 0.000938 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	7.91 mg/ml ; 0.0462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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