H-His-OMe.2HCl

Introduction

CAS No. :	7389-87-9	MDL No. :	MFCD00012701
Formula :	C7H13Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	C3H3N2CH2CH(NH2)C(O)OCH3·2HCl	InChI Key :	DWAYENIPKPKKMV-ILKKLZGPSA-N
M.W :	242.10	Pubchem ID :	2723645
Synonyms :	Methyl L-histidinate dihydrochloride	Chemical Name :	H-His-OMe.2HCl

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.9
TPSA :	81.0 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	4.3 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.87 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	9.64 mg/ml ; 0.0398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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