Tripropargylamine

Introduction

CAS No. :	6921-29-5	MDL No. :	MFCD00008577
Formula :	C9H9N	Boiling Point :	-
Linear Structure Formula :	N(CH2CCH)3	InChI Key :	ZHOBJWVNWMQMLF-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	23351
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.76
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	7.29 mg/ml ; 0.0555 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	15.2 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	29.8 mg/ml ; 0.228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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