Methyl 4-hydroxypiperidine-2-carboxylate

Introduction

CAS No. :	144913-66-6	MDL No. :	MFCD09152760
Formula :	C7H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYDFSCGFCFYWNY-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	10103419
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.81
TPSA :	58.56 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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	-1.11
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	55.8 mg/ml ; 0.35 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	65.4 mg/ml ; 0.411 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	71.4 mg/ml ; 0.449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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