cis-Methyl 3-aminocyclobutanecarboxylate hydrochloride

Introduction

CAS No. :	1212304-86-3	MDL No. :	MFCD11099895
Formula :	C6H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTPCSIFZLLWYTE-UHFFFAOYSA-N
M.W :	165.62	Pubchem ID :	43810936
Synonyms :		Chemical Name :	cis-Methyl 3-aminocyclobutanecarboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	14.8 mg/ml ; 0.0892 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	11.2 mg/ml ; 0.0678 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 :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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