cis-Methyl 3-hydroxycyclobutanecarboxylate

Introduction

CAS No. :	63485-50-7	MDL No. :	MFCD18483124
Formula :	C6H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BYKHAEUVLSBWSU-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	12815112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.29
TPSA :	46.53 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	42.8 mg/ml ; 0.329 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	43.4 mg/ml ; 0.334 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.01
Solubility :	133.0 mg/ml ; 1.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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