5-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenol

Introduction

CAS No. :	374706-51-1	MDL No. :
Formula :	C10H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RTYQTTPTUBTOOF-NSCUHMNNSA-N
M.W :	180.20	Pubchem ID :	12641158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.02
TPSA :	49.69 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.06 mg/ml ; 0.00591 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.636 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	2.44 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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