cis-tert-Butyl 5-benzylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

Introduction

CAS No. :	370879-56-4	MDL No. :	MFCD04116223
Formula :	C18H26N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WUEVXPVJRUPJLC-IYBDPMFKSA-N
M.W :	302.41	Pubchem ID :	1514451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.39
TPSA :	32.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.154 mg/ml ; 0.000508 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.268 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0831 mg/ml ; 0.000275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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

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