128740-13-6|6-Benzyltetrahydro-1H-pyrrolo[3,4-b]pyridine-5,7(6H,7aH)-dione

Introduction

CAS No. :	128740-13-6	MDL No. :	MFCD06795495
Formula :	C14H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RRBLNPCNHNHAFW-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	9899604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.76
TPSA :	49.41 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.38 mg/ml ; 0.00975 mol/l
Class :	Soluble
Log S (Ali) :	-1.48
Solubility :	8.07 mg/ml ; 0.033 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0863 mg/ml ; 0.000353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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