1-(Difluoromethyl)-4-iodobenzene

Introduction

CAS No. :	1214372-82-3	MDL No. :	MFCD14698605
Formula :	C7H5F2I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MLDZNKPELBMONG-UHFFFAOYSA-N
M.W :	254.02	Pubchem ID :	46311737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.23
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.011 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.79
Solubility :	0.0417 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0279 mg/ml ; 0.00011 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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