(R)-tert-Butyl (1-hydroxypent-4-yn-2-yl)carbamate

Introduction

CAS No. :	1217637-01-8	MDL No. :	MFCD09800406
Formula :	C10H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMHAWCRGUQTPAH-MRVPVSSYSA-N
M.W :	199.25	Pubchem ID :	27281774
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.02
TPSA :	58.56 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	11.5 mg/ml ; 0.0575 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.93 mg/ml ; 0.0197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	12.5 mg/ml ; 0.0628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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