N-Methyl-D-proline Hydrochloride

Introduction

CAS No. :	702710-17-6	MDL No. :	MFCD18375303
Formula :	C6H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHNOJJGMMVVUGM-NUBCRITNSA-N
M.W :	165.62	Pubchem ID :	53393776
Synonyms :		Chemical Name :	N-Methyl-D-proline Hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.39
TPSA :	40.54 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) :	-8.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.2
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	-0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.59
Solubility :	637.0 mg/ml ; 3.85 mol/l
Class :	Highly soluble
Log S (Ali) :	1.88
Solubility :	12600.0 mg/ml ; 75.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.18
Solubility :	252.0 mg/ml ; 1.52 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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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