(S)-N1,N1-Dimethyl-2-phenylethane-1,2-diamine

Introduction

CAS No. :	702699-84-1	MDL No. :	MFCD10565843
Formula :	C10H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPGAXSHDDOESHB-SNVBAGLBSA-N
M.W :	164.25	Pubchem ID :	7009993
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.43
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.39 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	5.27 mg/ml ; 0.0321 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.419 mg/ml ; 0.00255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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

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