H-D-Ser-OMe.HCl

Introduction

CAS No. :	5874-57-7	MDL No. :	MFCD00066121
Formula :	C4H10ClNO3	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH2OH)COOCH3·HCl	InChI Key :	NDBQJIBNNUJNHA-AENDTGMFSA-N
M.W :	155.58	Pubchem ID :	11446470
Synonyms :		Chemical Name :	H-D-Ser-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.46
TPSA :	72.55 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.64
Log Po/w (WLOGP) :	-0.72
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-0.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.2
Solubility :	97.4 mg/ml ; 0.626 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	60.4 mg/ml ; 0.388 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.57
Solubility :	583.0 mg/ml ; 3.75 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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