102-08-9 N,N'-Diphenylthiourea

Introduction

CAS No. :	102-08-9	MDL No. :	MFCD00004921
Formula :	C13H12N2S	Boiling Point :	-
Linear Structure Formula :	C6H5NHC(S)NH(C6H5)	InChI Key :	FCSHMCFRCYZTRQ-UHFFFAOYSA-N
M.W :	228.31	Pubchem ID :	700999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.37
TPSA :	56.15 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.279 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.238 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00152 mg/ml ; 0.00000665 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅱ
GHS Pictogram:

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