4-Iodo-2,3-dihydro-1H-indene

Introduction

CAS No. :	1285718-21-9	MDL No. :	MFCD22536339
Formula :	C9H9I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSVHXIIGNMLZCM-UHFFFAOYSA-N
M.W :	244.07	Pubchem ID :	57223454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.78
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0277 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.199 mg/ml ; 0.000813 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.016 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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