1-Allyl-2-methylbenzene

Introduction

CAS No. :	1587-04-8	MDL No. :	MFCD00060911
Formula :	C10H12	Boiling Point :	-
Linear Structure Formula :	C6H4(CH3)CH2CHCH2	InChI Key :	SVIHJJUMPAUQNO-UHFFFAOYSA-N
M.W :	132.20	Pubchem ID :	15317
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.51
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	4.38
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.057 mg/ml ; 0.000431 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0423 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0332 mg/ml ; 0.000251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.42

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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