H-Hyp-OMe.HCl

Introduction

CAS No. :	40216-83-9	MDL No. :	MFCD00080855
Formula :	C6H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	181.62	Pubchem ID :	-
Synonyms :	H-Hyp-OMe hydrochloride	Chemical Name :	H-Hyp-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.97
TPSA :	58.56 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	18.8 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	16.9 mg/ml ; 0.0933 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	159.0 mg/ml ; 0.873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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