Methyl 4-formylbicyclo[2.2.2]octane-1-carboxylate

Introduction

CAS No. :	94994-25-9	MDL No. :	MFCD19105426
Formula :	C11H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNSYWHCOJRHWRP-UHFFFAOYSA-N
M.W :	196.24	Pubchem ID :	11074324
Synonyms :		Chemical Name :	Methyl 4-formylbicyclo[2.2.2]octane-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.73
TPSA :	43.37 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	7.47 mg/ml ; 0.0381 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	8.08 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.54 mg/ml ; 0.00787 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

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

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