Ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate

Introduction

CAS No. :	518990-21-1	MDL No. :	MFCD18250672
Formula :	C9H12N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NIQZAUPMNUPTMP-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	20784929
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.38
TPSA :	64.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	7.27 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	7.67 mg/ml ; 0.0391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.0 mg/ml ; 0.00512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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