Ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate hydrochloride

Introduction

CAS No. :	1211512-51-4	MDL No. :	MFCD18459263
Formula :	C9H14ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCDFHMGRGVFDOX-UHFFFAOYSA-N
M.W :	231.68	Pubchem ID :	66523920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.98
TPSA :	67.01 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.53 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	2.28 mg/ml ; 0.00985 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.579 mg/ml ; 0.0025 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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