Benzyl 4-(aminocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate

Introduction

CAS No. :	167757-45-1	MDL No. :	MFCD01568760
Formula :	C14H18N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UNJWOPBEKPMSGH-UHFFFAOYSA-N
M.W :	262.30	Pubchem ID :	2776131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.34
TPSA :	72.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.66 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	2.07 mg/ml ; 0.00787 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.693 mg/ml ; 0.00264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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