Bis(2-methylallyl)amine

Introduction

CAS No. :	35000-15-8	MDL No. :	MFCD00026058
Formula :	C8H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDCWGVLBCJEQMT-UHFFFAOYSA-N
M.W :	125.21	Pubchem ID :	233709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.42
TPSA :	12.03 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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	1.89 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-2.22
Solubility :	0.752 mg/ml ; 0.006 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.54 mg/ml ; 0.00432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H225-H314	Packing Group:	Ⅲ
GHS Pictogram:

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