H-Ile-OMe.HCl

Introduction

CAS No. :	18598-74-8	MDL No. :	MFCD00038911
Formula :	C7H16ClNO2	Boiling Point :	-
Linear Structure Formula :	C2H5CH(CH3)CH(NH2)CO2CH3·HCl	InChI Key :	GGTBEWGOPAFTTH-GEMLJDPKSA-N
M.W :	181.66	Pubchem ID :	11171351
Synonyms :	H-Ile-OMe.HCl	Chemical Name :	H-Ile-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.72
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.11 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.717 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	25.6 mg/ml ; 0.141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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