(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

Introduction

CAS No. :	81-13-0	MDL No. :	MFCD00065006
Formula :	C9H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	205.25	Pubchem ID :	-
Synonyms :	Dexpanthenol;D-Pantothenyl alcohol;Bepantol;EC 201-327-3;Ilopan;Pantothenol	Chemical Name :	(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	51.6
TPSA :	89.79 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) :	-8.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-0.9
Log Po/w (WLOGP) :	-1.14
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	169.0 mg/ml ; 0.825 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	64.5 mg/ml ; 0.314 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	45.6 mg/ml ; 0.222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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