4-(tert-Butyl)picolinimidamide hydrochloride

Introduction

CAS No. :	949010-62-2	MDL No. :	MFCD12755575
Formula :	C10H16ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GRNFKWSBGAPTQE-UHFFFAOYSA-N
M.W :	213.71	Pubchem ID :	53484971
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.74
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.213 mg/ml ; 0.000998 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0552 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.231 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine