4-Hydroxy-3,3-dimethyl-2H-benzo[g]indole-2,5(3H)-dione

Introduction

CAS No. :	39674-97-0	MDL No. :	MFCD00616487
Formula :	C14H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLPBUXODFQZPFH-UHFFFAOYSA-N
M.W :	241.24	Pubchem ID :	6604934
Synonyms :		Chemical Name :	4-Hydroxy-3,3-dimethyl-2H-benzo[g]indole-2,5(3H)-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.21
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.46
TPSA :	66.73 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.484 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.392 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0224 mg/ml ; 0.0000927 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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

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