Pentan-3-amine

Introduction

CAS No. :	616-24-0	MDL No. :	MFCD00008096
Formula :	C5H13N	Boiling Point :	No data available
Linear Structure Formula :	(CH3CH2)2CHNH2	InChI Key :	PQPFFKCJENSZKL-UHFFFAOYSA-N
M.W :	87.16	Pubchem ID :	12019
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	9.41 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	4.57 mg/ml ; 0.0524 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	7.77 mg/ml ; 0.0891 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:	3,8
Precautionary Statements:	P210-P280-P305+P351+P338-P310	UN#:	2733
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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