H-Met-OiPr.HCl

Introduction

CAS No. :	85391-05-5	MDL No. :	MFCD00190954
Formula :	C8H18ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONXXRAMAPIOLSS-FJXQXJEOSA-N
M.W :	227.75	Pubchem ID :	21156159
Synonyms :	H-Met-OiPr hydrochloride	Chemical Name :	H-Met-OiPr.HCl

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.12
TPSA :	77.62 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	2.17 mg/ml ; 0.00952 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.181 mg/ml ; 0.000793 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	9.24 mg/ml ; 0.0406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.89

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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