Propiolamide

Introduction

CAS No. :	7341-96-0	MDL No. :	MFCD04035573
Formula :	C3H3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HCJTYESURSHXNB-UHFFFAOYSA-N
M.W :	69.06	Pubchem ID :	101445
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	17.6
TPSA :	43.09 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	-0.82
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.03
Solubility :	64.6 mg/ml ; 0.936 mol/l
Class :	Very soluble
Log S (Ali) :	-0.06
Solubility :	59.9 mg/ml ; 0.867 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.59
Solubility :	272.0 mg/ml ; 3.94 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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