4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine

Introduction

CAS No. :	749886-87-1	MDL No. :	MFCD09753595
Formula :	C16H20N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMFNPBSZFWXMAD-UHFFFAOYSA-N
M.W :	240.34	Pubchem ID :	16760588
Synonyms :	NF-κB Activation Inhibitor II	Chemical Name :	4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.22
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0269 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.00963 mg/ml ; 0.0000401 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.21
Solubility :	0.000146 mg/ml ; 0.00000061 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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