cis-tert-Butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

Introduction

CAS No. :	146231-54-1	MDL No. :	MFCD18782907
Formula :	C12H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGNDIMLSSMWKDR-DTORHVGOSA-N
M.W :	225.28	Pubchem ID :	10998692
Synonyms :		Chemical Name :	cis-tert-Butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.29
TPSA :	46.61 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	6.0 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	8.72 mg/ml ; 0.0387 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	7.29 mg/ml ; 0.0324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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

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