7,7-Dimethyl-5,7-dihydroindeno[2,1-b]carbazole

Introduction

CAS No. :	1257220-47-5	MDL No. :	MFCD26131198
Formula :	C21H17N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UAVZDBIKIOWDQF-UHFFFAOYSA-N
M.W :	283.37	Pubchem ID :	66585204
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.75
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	5.89
Log Po/w (WLOGP) :	5.63
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	6.1
Consensus Log Po/w :	5.07

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.95
Solubility :	0.00032 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000287 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.51
Solubility :	0.000000882 mg/ml ; 0.0000000031 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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