3-Iodo-9H-carbazole

Introduction

CAS No. :	16807-13-9	MDL No. :	MFCD00267746
Formula :	C12H8IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OYIGWMXXIFYAGD-UHFFFAOYSA-N
M.W :	293.10	Pubchem ID :	3678069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.52
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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00378 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.08
Solubility :	0.0247 mg/ml ; 0.0000841 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.000368 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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