1,2-Diamino-4,5-difluorobenzene

Introduction

CAS No. :	76179-40-3	MDL No. :	MFCD00061131
Formula :	C6H6F2N2	Boiling Point :	-
Linear Structure Formula :	C6H2F2(NH2)2	InChI Key :	PPWRHKISAQTCCG-UHFFFAOYSA-N
M.W :	144.12	Pubchem ID :	2736755
Synonyms :		Chemical Name :	1,2-Diamino-4,5-difluorobenzene

Physicochemical Properties

Num. heavy atoms :	10
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 :	35.17
TPSA :	52.04 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.18 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	5.32 mg/ml ; 0.0369 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.881 mg/ml ; 0.00611 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

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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