Prop-2-yn-1-yl butylcarbamate

Introduction

CAS No. :	76114-73-3	MDL No. :	MFCD06411065
Formula :	C8H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTDBXHIIVZZXDH-UHFFFAOYSA-N
M.W :	155.19	Pubchem ID :	10877354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.21
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	9.11 mg/ml ; 0.0587 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	2.99 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.13 mg/ml ; 0.0202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P280	UN#:	N/A
Hazard Statements:	H302-H317-H412	Packing Group:	N/A
GHS Pictogram:

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