(S)-5-(3-Fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide

Introduction

CAS No. :	860352-01-8	MDL No. :	MFCD12406007
Formula :	C17H19FN4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IAYGCINLNONXHY-LBPRGKRZSA-N
M.W :	362.42	Pubchem ID :	11152667
Synonyms :		Chemical Name :	(S)-5-(3-Fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	99.14
TPSA :	124.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.131 mg/ml ; 0.000363 mol/l
Class :	Soluble
Log S (Ali) :	-4.51
Solubility :	0.0112 mg/ml ; 0.0000309 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00196 mg/ml ; 0.00000542 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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