N1-Methyl-N1-phenylethane-1,2-diamine dihydrochloride

Introduction

CAS No. :	36271-21-3	MDL No. :	MFCD07841700
Formula :	C9H16Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTWFYNAZAHRMBN-UHFFFAOYSA-N
M.W :	223.14	Pubchem ID :	16277030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.09
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.188 mg/ml ; 0.000843 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.235 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.626 mg/ml ; 0.00281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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