811-93-8 2-Methylpropane-1,2-diamine

Introduction

CAS No. :	811-93-8	MDL No. :	MFCD00008054
Formula :	C4H12N2	Boiling Point :	No data available
Linear Structure Formula :	NH2CH2C(NH2)(CH3)CH3	InChI Key :	OPCJOXGBLDJWRM-UHFFFAOYSA-N
M.W :	88.15	Pubchem ID :	13128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	26.79
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	-1.04
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.33
Solubility :	190.0 mg/ml ; 2.16 mol/l
Class :	Highly soluble
Log S (Ali) :	0.44
Solubility :	240.0 mg/ml ; 2.72 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	45.4 mg/ml ; 0.515 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:	P210-P233-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501	UN#:	2734
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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