5-Amino-N-butylpyridine-2-carboxamide

Introduction

CAS No. :	1500420-94-9	MDL No. :	MFCD24083057
Formula :	C10H15N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDJFNINTLPVGRV-UHFFFAOYSA-N
M.W :	193.25	Pubchem ID :	75355929
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.06
TPSA :	68.01 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.09 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.73 mg/ml ; 0.00895 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.104 mg/ml ; 0.000536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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