N-Boc-Propargylamine

Introduction

CAS No. :	92136-39-5	MDL No. :	MFCD07367245
Formula :	C8H13NO2	Boiling Point :	-
Linear Structure Formula :	HCCCH2NHCOOC(CH3)3	InChI Key :	DSPYCWLYGXGJNJ-UHFFFAOYSA-N
M.W :	155.19	Pubchem ID :	11073648
Synonyms :	N-Boc-Propargylamine	Chemical Name :	N-Boc-Propargylamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.25
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	9.94 mg/ml ; 0.0641 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	5.7 mg/ml ; 0.0367 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	7.71 mg/ml ; 0.0497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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