Allylbenzene

Introduction

CAS No. :	300-57-2	MDL No. :	MFCD00008651
Formula :	C9H10	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HJWLCRVIBGQPNF-UHFFFAOYSA-N
M.W :	118.18	Pubchem ID :	9309
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.55
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.127 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.148 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.0753 mg/ml ; 0.000637 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P280-P301+P310-P303+P361+P353-P331-P370+P378-P403+P235-P405-P501	UN#:	3295
Hazard Statements:	H226-H304	Packing Group:	Ⅲ
GHS Pictogram:

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