3-Methylstyrene

Introduction

CAS No. :	100-80-1	MDL No. :	MFCD00008617
Formula :	C9H10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZHGRUMIRATHIU-UHFFFAOYSA-N
M.W :	118.18	Pubchem ID :	7529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.5
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) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.07

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 :	0.0916 mg/ml ; 0.000775 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.111 mg/ml ; 0.000939 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.0784 mg/ml ; 0.000664 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P301+P310-P305+P351+P338-P331	UN#:	1993
Hazard Statements:	H225-H304-H315-H319-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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