H-Aib-OMe.HCl

Introduction

CAS No. :	15028-41-8	MDL No. :	MFCD00214247
Formula :	C5H12ClNO2	Boiling Point :	-
Linear Structure Formula :	NH2C(CH3)2COOCH3·HCl	InChI Key :	NVWZNEDLYYLQJC-UHFFFAOYSA-N
M.W :	153.61	Pubchem ID :	13258034
Synonyms :		Chemical Name :	H-Aib-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.14
TPSA :	52.32 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	14.1 mg/ml ; 0.0915 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	8.2 mg/ml ; 0.0534 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	65.8 mg/ml ; 0.429 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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