4-(3-(5-Chloro-2-methoxyphenyl)thioureido)-1-ethyl-1H-pyrazole-3-carboxamide

Introduction

CAS No. :	957485-64-2	MDL No. :	MFCD04137604
Formula :	C14H16ClN5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCHRYHSDDPPZBV-UHFFFAOYSA-N
M.W :	353.83	Pubchem ID :	2208391
Synonyms :	BRD-9424;Functional Poliferation Hit 2;BRD-9424, BRD9424, BRD 9424, FPH2, FPH-2, FPH 2	Chemical Name :	4-(3-(5-Chloro-2-methoxyphenyl)thioureido)-1-ethyl-1H-pyrazole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	93.82
TPSA :	126.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.212 mg/ml ; 0.000598 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0161 mg/ml ; 0.0000456 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0192 mg/ml ; 0.0000542 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine