1-Benzyloctahydropyrrolo[3,4-b]pyrrole

Introduction

CAS No. :	132414-50-7	MDL No. :	MFCD08059343
Formula :	C13H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LODPYENASSOOBD-UHFFFAOYSA-N
M.W :	202.30	Pubchem ID :	22562208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.55
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.16 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (Ali) :	-1.49
Solubility :	6.54 mg/ml ; 0.0323 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0817 mg/ml ; 0.000404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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