1-Methoxy-4-(prop-1-en-1-yl)benzene

Introduction

CAS No. :	104-46-1	MDL No. :	MFCD00009284
Formula :	C10H12O	Boiling Point :	-
Linear Structure Formula :	C6H4OCH3CHCHCH3	InChI Key :	RUVINXPYWBROJD-ONEGZZNKSA-N
M.W :	148.20	Pubchem ID :	637563
Synonyms :	Anethole;Anise camphor;AI3-00380;NSC 4018;p-Anthole;Anethol;Cis-p-Anethole;Cis-p-Propenylanisole;(Z)-Anethole;cis-Anethole;Isoestragole;p-Propenylanisole	Chemical Name :	1-Methoxy-4-(prop-1-en-1-yl)benzene

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.83
TPSA :	9.23 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) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.115 mg/ml ; 0.000777 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.1 mg/ml ; 0.000677 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.155 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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