N1,N3-Dibenzylpropane-1,3-diamine

Introduction

CAS No. :	10239-34-6	MDL No. :	MFCD06661418
Formula :	C17H22N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RXLUOFXICZSZIB-UHFFFAOYSA-N
M.W :	254.37	Pubchem ID :	151498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.73
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.258 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.448 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000229 mg/ml ; 0.0000000899 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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