Dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate

Introduction

CAS No. :	115913-32-1	MDL No. :	MFCD23106317
Formula :	C9H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWMHLEILGHXLSY-UHFFFAOYSA-N
M.W :	184.19	Pubchem ID :	14089605
Synonyms :		Chemical Name :	Dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.2
TPSA :	52.6 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	26.0 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	24.6 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	7.47 mg/ml ; 0.0406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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