57103-13-6 9-[4-(tert-Butyl)phenyl]-9H-carbazole

Introduction

CAS No. :	57103-13-6	MDL No. :	MFCD31618114
Formula :	C22H21N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCKADLRYWIXOEW-UHFFFAOYSA-N
M.W :	299.41	Pubchem ID :	20688189
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.05
TPSA :	4.93 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-2.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	7.52
Log Po/w (WLOGP) :	6.08
Log Po/w (MLOGP) :	5.3
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	5.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.91
Solubility :	0.0000366 mg/ml ; 0.000000122 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.46
Solubility :	0.0000104 mg/ml ; 0.0000000348 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.85
Solubility :	0.00000423 mg/ml ; 0.0000000141 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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