cis-endo-Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

Introduction

CAS No. :	3853-88-1	MDL No. :	MFCD00003735
Formula :	C9H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	182.17	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.22
TPSA :	74.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	14.4 mg/ml ; 0.0791 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.09 mg/ml ; 0.0279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.82
Solubility :	1210.0 mg/ml ; 6.67 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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