1284848-13-0 3-(tert-Butyl)-1-(p-tolyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Introduction

CAS No. :	1284848-13-0	MDL No. :	MFCD15730118
Formula :	C17H18N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDDGHGSFCUIHLX-UHFFFAOYSA-N
M.W :	314.40	Pubchem ID :	53212209
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.14
TPSA :	83.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	5.18
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	4.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00149 mg/ml ; 0.00000472 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.68
Solubility :	0.0000661 mg/ml ; 0.00000021 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.0047 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

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:

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