3-Propoxypicolinimidamide hydrochloride

Introduction

CAS No. :	1179362-43-6	MDL No. :	MFCD12755577
Formula :	C9H14ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLLWNDPTTPRZPQ-UHFFFAOYSA-N
M.W :	215.68	Pubchem ID :	53484973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.57
TPSA :	71.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.905 mg/ml ; 0.0042 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.241 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.435 mg/ml ; 0.00202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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