18028-55-2 1,4-Dimethyl-9H-carbazole

Introduction

CAS No. :	18028-55-2	MDL No. :	MFCD00277947
Formula :	C14H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APYQRKDHRDGCBK-UHFFFAOYSA-N
M.W :	195.26	Pubchem ID :	96998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.74
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) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0101 mg/ml ; 0.0000516 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.16
Solubility :	0.0136 mg/ml ; 0.0000695 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000358 mg/ml ; 0.00000183 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.36

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312-P308+P313-P330-P403-P501	UN#:	3077
Hazard Statements:	H302-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

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