N-(1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl)acrylamide

Introduction

CAS No. :	13880-05-2	MDL No. :	MFCD00081045
Formula :	C7H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVBJSQCJPSRKSW-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	83788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	41.81
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) :	-8.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	-2.04
Log Po/w (WLOGP) :	-2.0
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	-0.7
Consensus Log Po/w :	-1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.76
Solubility :	997.0 mg/ml ; 5.69 mol/l
Class :	Highly soluble
Log S (Ali) :	0.68
Solubility :	839.0 mg/ml ; 4.79 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.14
Solubility :	241.0 mg/ml ; 1.37 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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