Methyl 2-amino-2-cyclopropylacetate hydrochloride

Introduction

CAS No. :	535936-86-8	MDL No. :	MFCD12031219
Formula :	C6H12ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SRMSADQSMWKRRW-UHFFFAOYSA-N
M.W :	165.62	Pubchem ID :	46863945
Synonyms :		Chemical Name :	Methyl 2-amino-2-cyclopropylacetate hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.8
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	11.3 mg/ml ; 0.0682 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.62 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	103.0 mg/ml ; 0.621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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