1,1,2-Trimethyl-1H-benzo[e]indole

Introduction

CAS No. :	41532-84-7	MDL No. :	MFCD00082627
Formula :	C15H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJZSZXCWMATYFX-UHFFFAOYSA-N
M.W :	209.29	Pubchem ID :	170530
Synonyms :		Chemical Name :	1,1,2-Trimethyl-1H-benzo[e]indole

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.27
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.64
TPSA :	12.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	3.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0314 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0703 mg/ml ; 0.000336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000321 mg/ml ; 0.00000153 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.88

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

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