2-Phenylethanethiol

Introduction

CAS No. :	4410-99-5	MDL No. :	MFCD00004891
Formula :	C8H10S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZMRFRBHYXOQLDK-UHFFFAOYSA-N
M.W :	138.23	Pubchem ID :	78126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.14
TPSA :	38.8 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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.259 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.106 mg/ml ; 0.000766 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0712 mg/ml ; 0.000515 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2810
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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