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

Introduction

CAS No. :	112892-88-3	MDL No. :	MFCD09842341
Formula :	C9H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIVKWICRTVJWFO-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	11829483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.65
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.06 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	16.8 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.182 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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