N1,N6-Bis(3-phenylallylidene)hexane-1,6-diamine

Introduction

CAS No. :	140-73-8	MDL No. :	MFCD00046784
Formula :	C24H28N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ATPFMBHTMKBVLS-NCDJPSHJSA-N
M.W :	344.49	Pubchem ID :	5794768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.78
TPSA :	24.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.57
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	5.9
Log Po/w (MLOGP) :	4.42
Log Po/w (SILICOS-IT) :	7.75
Consensus Log Po/w :	5.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00581 mg/ml ; 0.0000169 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.31
Solubility :	0.00168 mg/ml ; 0.00000489 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.00000731 mg/ml ; 0.0000000212 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

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

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