Ac-Asn(Trt)-OH

Introduction

CAS No. :	163277-78-9	MDL No. :	MFCD00236745
Formula :	C25H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDBQTOJMHIZVEK-QFIPXVFZSA-N
M.W :	416.47	Pubchem ID :	7408361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.16
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.88
TPSA :	100.7 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 :	Yes
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0358 mg/ml ; 0.0000859 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00945 mg/ml ; 0.0000227 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.48
Solubility :	0.000139 mg/ml ; 0.000000334 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.32

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

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