4-(Phenylthio)benzaldehyde

Introduction

CAS No. :	1208-88-4	MDL No. :	MFCD01666578
Formula :	C13H10OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDNBWBPUFMZCEW-UHFFFAOYSA-N
M.W :	214.28	Pubchem ID :	71023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.39
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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.034 mg/ml ; 0.000159 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0161 mg/ml ; 0.000075 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00224 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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