Dimethyl bicyclo[2.2.1]heptane-1,4-dicarboxylate

Introduction

CAS No. :	15448-76-7	MDL No. :	MFCD11520455
Formula :	C11H16O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UBGSPDWVUMFEAZ-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	13633974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.81
TPSA :	52.6 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	7.17 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	5.2 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.35 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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

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