(R)-5-Amino-2-(((benzyloxy)carbonyl)(trityl)amino)-5-oxopentanoic acid

Introduction

CAS No. :	200625-96-3	MDL No. :	MFCD00237348
Formula :	C32H30N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	522.59	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.16
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	147.65
TPSA :	109.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	5.13
Log Po/w (WLOGP) :	5.08
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.000644 mg/ml ; 0.00000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.18
Solubility :	0.0000343 mg/ml ; 0.0000000656 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.04
Solubility :	0.000000472 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.29

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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