Phenyl(4-(p-tolylthio)phenyl)methanone

Introduction

CAS No. :	83846-85-9	MDL No. :	MFCD00055651
Formula :	C20H16OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBHQYYNDKZDVTN-UHFFFAOYSA-N
M.W :	304.41	Pubchem ID :	174341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.85
TPSA :	42.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	5.86
Log Po/w (WLOGP) :	5.38
Log Po/w (MLOGP) :	5.02
Log Po/w (SILICOS-IT) :	5.6
Consensus Log Po/w :	5.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.76
Solubility :	0.000528 mg/ml ; 0.00000174 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.52
Solubility :	0.0000915 mg/ml ; 0.000000301 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.86
Solubility :	0.00000416 mg/ml ; 0.0000000137 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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