3-Iodo-N-phenylcarbazole

Introduction

CAS No. :	502161-03-7	MDL No. :	MFCD09261276
Formula :	C18H12IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJUAIXDOXUXBDR-UHFFFAOYSA-N
M.W :	369.20	Pubchem ID :	11810740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.5
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) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	5.65
Log Po/w (WLOGP) :	5.39
Log Po/w (MLOGP) :	5.12
Log Po/w (SILICOS-IT) :	5.02
Consensus Log Po/w :	4.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.33
Solubility :	0.000174 mg/ml ; 0.000000473 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.52
Solubility :	0.00112 mg/ml ; 0.00000304 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.55
Solubility :	0.0000105 mg/ml ; 0.0000000284 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.2

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

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