(R)-3-Methyl-2-butylamine

Introduction

CAS No. :	34701-33-2	MDL No. :	MFCD01075731
Formula :	C5H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOZZAIIGWFLONA-RXMQYKEDSA-N
M.W :	87.16	Pubchem ID :	6999786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.86
TPSA :	26.02 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	9.21 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	5.66 mg/ml ; 0.065 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	18.4 mg/ml ; 0.211 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:	3,6.1,8
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P361+P364-P370+P378-P403+P235-P405-P501	UN#:	3286
Hazard Statements:	H225-H302-H311-H314	Packing Group:	Ⅱ
GHS Pictogram:

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