Methyl 3-(4-hydroxyphenyl)hex-4-ynoate

Introduction

CAS No. :	865234-02-2	MDL No. :	MFCD24713927
Formula :	C13H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BENPHURJTUUUSX-UHFFFAOYSA-N
M.W :	218.25	Pubchem ID :	57835749
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.72
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.526 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.306 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.324 mg/ml ; 0.00148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

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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