H-Deg-OH

Introduction

CAS No. :	2566-29-2	MDL No. :	MFCD01737173
Formula :	C6H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWOMLHIFHFWBSB-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	95206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.47
TPSA :	63.32 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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	-1.76
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-1.82
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.65
Solubility :	591.0 mg/ml ; 4.5 mol/l
Class :	Highly soluble
Log S (Ali) :	0.95
Solubility :	1160.0 mg/ml ; 8.82 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	42.3 mg/ml ; 0.323 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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