Ethyl 3-hydroxy-3-phenylpropanoate

Introduction

CAS No. :	5764-85-2	MDL No. :	MFCD00086891
Formula :	C11H14O3	Boiling Point :	-
Linear Structure Formula :	(C2H5O)CO(CH2)CH(OH)(C6H5)	InChI Key :	DVIBDQWVFHDBOP-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	99818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.08
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.91 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.83 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.338 mg/ml ; 0.00174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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