H-D-Pyr-OEt

Introduction

CAS No. :	68766-96-1	MDL No. :	MFCD00010848
Formula :	C7H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYJOOVQLTTVTJY-RXMQYKEDSA-N
M.W :	157.16	Pubchem ID :	643508
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.85
TPSA :	55.4 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	42.1 mg/ml ; 0.268 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	35.8 mg/ml ; 0.228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	10.7 mg/ml ; 0.0681 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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