tert-Butyl pent-4-yn-1-ylcarbamate

Introduction

CAS No. :	151978-50-6	MDL No. :	MFCD20036287
Formula :	C10H17NO2	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONH(CH2)3CCH	InChI Key :	JTPJJKZSKWNWKK-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	22904935
Synonyms :		Chemical Name :	tert-Butyl pent-4-yn-1-ylcarbamate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.86
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.24 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	0.948 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.36 mg/ml ; 0.00743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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