Benzyl 3-hydroxycyclobutanecarboxylate

Introduction

CAS No. :	480449-99-8	MDL No. :	MFCD11848893
Formula :	C12H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XNZBUAFOVHWZNQ-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	22934789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.78
TPSA :	46.53 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.78 mg/ml ; 0.00863 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.91 mg/ml ; 0.00927 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.555 mg/ml ; 0.00269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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

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