6,7-Dihydro-1H-indol-4(5H)-one

Introduction

CAS No. :	13754-86-4	MDL No. :	MFCD00075438
Formula :	C8H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KASJZXHXXNEULX-UHFFFAOYSA-N
M.W :	135.16	Pubchem ID :	280229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.65
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.53 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	10.2 mg/ml ; 0.0753 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.361 mg/ml ; 0.00267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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