5-Amino-1-pentanol

Introduction

CAS No. :	2508-29-4	MDL No. :	MFCD00008237
Formula :	C5H13NO	Boiling Point :	-
Linear Structure Formula :	H2NCH2CH2CH2CH2CH2OH	InChI Key :	LQGKDMHENBFVRC-UHFFFAOYSA-N
M.W :	103.16	Pubchem ID :	75634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.02
TPSA :	46.25 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	101.0 mg/ml ; 0.982 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	68.2 mg/ml ; 0.661 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	13.1 mg/ml ; 0.127 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
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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