(R)-2-Aminopent-4-en-1-ol hydrochloride

Introduction

CAS No. :	926660-30-2	MDL No. :	MFCD11052925
Formula :	C5H12ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DASOPXPTKUDWIK-NUBCRITNSA-N
M.W :	137.61	Pubchem ID :	55265695
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.51
TPSA :	46.25 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	19.2 mg/ml ; 0.14 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	10.6 mg/ml ; 0.0769 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	92.4 mg/ml ; 0.671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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