N-(3-Carbamoyl-5,5,7,7-tetramethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide

Introduction

CAS No. :	1654725-02-6	MDL No. :	MFCD31630754
Formula :	C16H20N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHTGYZMBQPXTCQ-UHFFFAOYSA-N
M.W :	348.42	Pubchem ID :	117857370
Synonyms :	ABBV-974	Chemical Name :	N-(3-Carbamoyl-5,5,7,7-tetramethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.63
TPSA :	138.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	1.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.248 mg/ml ; 0.000713 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0186 mg/ml ; 0.0000534 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00743 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.48

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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