3-Methylpicolinimidamide hydrochloride

Introduction

CAS No. :	125903-77-7	MDL No. :	MFCD12755540
Formula :	C7H10ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AYPMCTHOKIKUOK-UHFFFAOYSA-N
M.W :	171.63	Pubchem ID :	14685591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.43
TPSA :	62.76 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.45 mg/ml ; 0.00845 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	0.99 mg/ml ; 0.00577 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.32 mg/ml ; 0.00769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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