12,43-Dichloro-1,4(1,4)-dibenzenacyclohexaphane

Introduction

CAS No. :	10366-05-9	MDL No. :	MFCD09038738
Formula :	C16H14Cl2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	277.19	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.54
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	4.88
Log Po/w (MLOGP) :	5.54
Log Po/w (SILICOS-IT) :	5.92
Consensus Log Po/w :	4.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.64
Solubility :	0.00064 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.000971 mg/ml ; 0.0000035 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.25
Solubility :	0.0000155 mg/ml ; 0.0000000558 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

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

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