501-60-0 1,2-Di-p-tolyldiazene

Introduction

CAS No. :	501-60-0	MDL No. :	MFCD00048089
Formula :	C14H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNVWWDKUMKBZQV-UHFFFAOYSA-N
M.W :	210.27	Pubchem ID :	10389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.99
TPSA :	24.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.00776 mg/ml ; 0.0000369 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.0034 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000339 mg/ml ; 0.00000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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