N1,N2-Dimethylethane-1,2-diamine

Introduction

CAS No. :	110-70-3	MDL No. :	MFCD00008290
Formula :	C4H12N2	Boiling Point :	No data available
Linear Structure Formula :	NH(CH3)(CH2)2NHCH3	InChI Key :	KVKFRMCSXWQSNT-UHFFFAOYSA-N
M.W :	88.15	Pubchem ID :	8070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	26.95
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-0.62
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.2
Solubility :	140.0 mg/ml ; 1.59 mol/l
Class :	Highly soluble
Log S (Ali) :	0.59
Solubility :	341.0 mg/ml ; 3.86 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	3.01 mg/ml ; 0.0342 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2734
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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