4,4'-Dibromo-[1,1'-biphenyl]-2,2'-diamine

Introduction

CAS No. :	136630-36-9	MDL No. :	MFCD14582981
Formula :	C12H10Br2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KZDMFBDNQPKWNM-UHFFFAOYSA-N
M.W :	342.03	Pubchem ID :	11221538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.09
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00685 mg/ml ; 0.00002 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0153 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.87
Solubility :	0.000466 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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