101066-87-9 4-Iodo-2-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	101066-87-9	MDL No. :	MFCD08458091
Formula :	C8H3F3IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBRTXKYFMXVIER-UHFFFAOYSA-N
M.W :	297.02	Pubchem ID :	16218337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.88
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	4.33
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.34

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 :	0.033 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.136 mg/ml ; 0.000457 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0145 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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