1,4,8-Trimethyl-9H-carbazole

Introduction

CAS No. :	78787-83-4	MDL No. :	MFCD18450124
Formula :	C15H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKMJSUBUAMUZAJ-UHFFFAOYSA-N
M.W :	209.29	Pubchem ID :	610658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.7
TPSA :	15.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	5.02
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00575 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.00615 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000156 mg/ml ; 0.000000746 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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