H-D-Ser(tBu)-OMe.HCl

Introduction

CAS No. :	78537-14-1	MDL No. :	MFCD00080901
Formula :	C8H18ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCIABNBULSRKSU-FYZOBXCZSA-N
M.W :	211.69	Pubchem ID :	13571432
Synonyms :		Chemical Name :	H-D-Ser(tBu)-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.65
TPSA :	61.55 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	8.89 mg/ml ; 0.042 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.7 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	21.3 mg/ml ; 0.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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