N-(3-Iodopyridin-2-yl)pivalamide

Introduction

CAS No. :	113975-31-8	MDL No. :	MFCD05662384
Formula :	C10H13IN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WHHVZQZQGUTYJM-UHFFFAOYSA-N
M.W :	304.13	Pubchem ID :	10946636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.43
TPSA :	41.99 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.132 mg/ml ; 0.000433 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.354 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0204 mg/ml ; 0.0000671 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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

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