2-Chloro-5-iodobenzonitrile

Introduction

CAS No. :	289039-29-8	MDL No. :	MFCD00672973
Formula :	C7H3ClIN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXNOBNYCCAEGJD-UHFFFAOYSA-N
M.W :	263.46	Pubchem ID :	24721573
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0461 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.219 mg/ml ; 0.00083 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0234 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	3439
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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