N-Mesitylbicyclo[2.2.1]heptane-2-carboxamide

Introduction

CAS No. :	489402-47-3	MDL No. :	MFCD00848936
Formula :	C17H23NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIQGKPGBLYKQBB-UHFFFAOYSA-N
M.W :	257.37	Pubchem ID :	3111211
Synonyms :	CID-3111211	Chemical Name :	N-Mesitylbicyclo[2.2.1]heptane-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.27
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0196 mg/ml ; 0.0000763 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.52
Solubility :	0.00776 mg/ml ; 0.0000302 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.81
Solubility :	0.00399 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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