H-D-Cha-OMe.HCl

Introduction

CAS No. :	144644-00-8	MDL No. :	MFCD00797542
Formula :	C10H20ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLESODBCBYZUCT-SBSPUUFOSA-N
M.W :	221.72	Pubchem ID :	56777179
Synonyms :		Chemical Name :	H-D-Cha-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.03
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.409 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0574 mg/ml ; 0.000259 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	7.21 mg/ml ; 0.0325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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