4-Ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl

Introduction

CAS No. :	139756-22-2	MDL No. :	MFCD09753597
Formula :	C17H19ClN4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVVOSOSBFSYZDM-UHFFFAOYSA-N
M.W :	410.88	Pubchem ID :	135496216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.81
TPSA :	115.32 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0402 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00988 mg/ml ; 0.000024 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.00019 mg/ml ; 0.000000461 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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