18184-75-3|6-Benzyl-5,7-dihydro-5,7-dioxopyrrolo[3,4-b]pyridine

Introduction

CAS No. :	18184-75-3	MDL No. :	MFCD02930145
Formula :	C14H10N2O2	Boiling Point :	-
Linear Structure Formula :	C7H3NO2NCH2C6H5	InChI Key :	DWUBVULEMQOCPO-UHFFFAOYSA-N
M.W :	238.24	Pubchem ID :	289502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.0
TPSA :	50.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.45 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.12 mg/ml ; 0.00468 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00574 mg/ml ; 0.0000241 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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