2-Methylpropan-2-amine (S)-3,3-dimethyl-2-((((1R,2R)-2-(pent-4-yn-1-yl)cyclopropoxy)carbonyl)amino)b

Introduction

CAS No. :	1425038-21-6	MDL No. :	MFCD30489366
Formula :	C19H34N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWWBXQRMMYKIGX-AUYLJXNTSA-N
M.W :	354.48	Pubchem ID :	127255361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	100.34
TPSA :	101.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.29
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	2.17 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.396 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	4.29 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.63

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

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