(S)-Fmoc-2-amino-5-(trityl-carbamoyl)pentanoic acid

Introduction

CAS No. :	1263046-43-0	MDL No. :	MFCD03093573
Formula :	C40H36N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFAHDTODHGODCZ-BHVANESWSA-N
M.W :	624.72	Pubchem ID :	51340606
Synonyms :		Chemical Name :	(S)-Fmoc-2-amino-5-(trityl-carbamoyl)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.17
Num. rotatable bonds :	15
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	180.75
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	7.32
Log Po/w (WLOGP) :	7.15
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	7.06
Consensus Log Po/w :	5.96

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.81
Solubility :	0.00000974 mg/ml ; 0.0000000156 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.35
Solubility :	0.000000281 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.0
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.26

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

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