Bicyclo[4.2.0]octa-1,3,5-triene

Introduction

CAS No. :	694-87-1	MDL No. :	MFCD01321219
Formula :	C8H8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMIVXZPTRXBADB-UHFFFAOYSA-N
M.W :	104.15	Pubchem ID :	69667
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.26
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	0.738 mg/ml ; 0.00709 mol/l
Class :	Soluble
Log S (Ali) :	-1.38
Solubility :	4.37 mg/ml ; 0.0419 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.139 mg/ml ; 0.00133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3295
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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