H-D-Met-OMe.HCl

Introduction

CAS No. :	69630-60-0	MDL No. :	MFCD00070385
Formula :	C6H14ClNO2S	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH2CH2SCH3)COOCH3·HCl	InChI Key :	MEVUPUNLVKELNV-NUBCRITNSA-N
M.W :	199.70	Pubchem ID :	12888616
Synonyms :		Chemical Name :	H-D-Met-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.5
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	7.78 mg/ml ; 0.0389 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.07 mg/ml ; 0.00536 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	22.7 mg/ml ; 0.114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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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