1633-22-3 Tricyclo[8,2,2,24,7]hexadeca-4,6,10,12,13,15-hexaene

Introduction

CAS No. :	1633-22-3	MDL No. :	MFCD00003707
Formula :	C16H16	Boiling Point :	No data available
Linear Structure Formula :	(C6H4)2(C2H4)2	InChI Key :	OOLUVSIJOMLOCB-UHFFFAOYSA-N
M.W :	208.30	Pubchem ID :	74210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	68.52
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	5.44
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.02 mg/ml ; 0.0000961 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.39
Solubility :	0.0847 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000195 mg/ml ; 0.000000935 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

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

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