N1-(4-Methylpentan-2-yl)-N4-phenylbenzene-1,4-diamine

Introduction

CAS No. :	793-24-8	MDL No. :	MFCD00072248
Formula :	C18H24N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZMVLMVFYMGSMY-UHFFFAOYSA-N
M.W :	268.40	Pubchem ID :	13101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.33
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	4.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00233 mg/ml ; 0.00000869 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000391 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000558 mg/ml ; 0.000000208 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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