1-Oxo-2,3-dihydro-1H-indene-4-carbonitrile

Introduction

CAS No. :	60899-34-5	MDL No. :	MFCD01111989
Formula :	C10H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SCTBWJINDJVNDM-UHFFFAOYSA-N
M.W :	157.17	Pubchem ID :	2751583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.2
TPSA :	40.86 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.39 mg/ml ; 0.00883 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.27 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.102 mg/ml ; 0.000649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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