Benzyl 4-formylpiperidine-1-carboxylate

Introduction

CAS No. :	138163-08-3	MDL No. :	MFCD01317806
Formula :	C14H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZJQMLJFHCKTCSF-UHFFFAOYSA-N
M.W :	247.29	Pubchem ID :	2776272
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.63
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.28 mg/ml ; 0.00518 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.67 mg/ml ; 0.00677 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.285 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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

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