639807-18-4|2-(Cyclopropylamino)nicotinic acid

Introduction

CAS No. :	639807-18-4	MDL No. :	MFCD11106728
Formula :	C9H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVDNJGOBMXAPSJ-UHFFFAOYSA-N
M.W :	178.19	Pubchem ID :	10035163
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.0
TPSA :	62.22 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.07 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.335 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.6 mg/ml ; 0.00895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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