5-Phenylpicolinimidamide hydrochloride

Introduction

CAS No. :	1179362-50-5	MDL No. :	MFCD12755603
Formula :	C12H12ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BXHJWKSDJAZAGU-UHFFFAOYSA-N
M.W :	233.70	Pubchem ID :	53485014
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.9
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.107 mg/ml ; 0.00046 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0664 mg/ml ; 0.000284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0123 mg/ml ; 0.0000525 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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

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