(S)-3-Methyl-1-(2-piperidinophenyl)butylamine N-Acetyl-L-glutamate

Introduction

CAS No. :	219921-94-5	MDL No. :	MFCD09840998
Formula :	C23H37N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPDMBMNFFPWTOV-NXMISADUSA-N
M.W :	435.56	Pubchem ID :	56965742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	127.36
TPSA :	136.45 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	1.21 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.285 mg/ml ; 0.000654 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0393 mg/ml ; 0.0000902 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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