cis-2-Boc-Hexahydropyrrol[3,4-c]pyrrole

Introduction

CAS No. :	250275-15-1	MDL No. :	MFCD04116224
Formula :	C11H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYUVLZRRIRGSTE-DTORHVGOSA-N
M.W :	212.29	Pubchem ID :	1514452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.0
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	2.59
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	7.99 mg/ml ; 0.0376 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	13.6 mg/ml ; 0.0643 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	8.97 mg/ml ; 0.0423 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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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