168960-19-8 ((1S,4R)-4-Aminocyclopent-2-en-1-yl)methanol hydrochloride

Introduction

CAS No. :	168960-19-8	MDL No. :	MFCD01632106
Formula :	C6H12ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFJSXBUVSKWALM-IBTYICNHSA-N
M.W :	149.62	Pubchem ID :	53471860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.2
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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	19.8 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	23.0 mg/ml ; 0.154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.25
Solubility :	265.0 mg/ml ; 1.77 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P280	UN#:	N/A
Hazard Statements:	H317-H412	Packing Group:	N/A
GHS Pictogram:

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