N-(6-Chloro-3-formylpyridin-2-yl)pivalamide

Introduction

CAS No. :	127446-34-8	MDL No. :	MFCD11846452
Formula :	C11H13ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTIICTFBNRXNRF-UHFFFAOYSA-N
M.W :	240.69	Pubchem ID :	14708120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.11
TPSA :	59.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.204 mg/ml ; 0.000847 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0558 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0375 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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