5,10-Dihydroindolo[3,2-b]indole

Introduction

CAS No. :	3682-85-7	MDL No. :	MFCD00483486
Formula :	C14H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XELZZMRNRUUICC-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	15559033
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.66
TPSA :	31.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0154 mg/ml ; 0.0000747 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.95
Solubility :	0.0231 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000291 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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