(9H-Fluoren-9-yl)methyl ((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino)-1-oxopropan-2-yl)amino)-3-me

Introduction

CAS No. :	1394238-91-5	MDL No. :	MFCD28557282
Formula :	C30H33N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIEQFKSWCKVBTP-PPHZAIPVSA-N
M.W :	515.60	Pubchem ID :	100029287
Synonyms :	Fmoc-Val-Ala-PAB	Chemical Name :	(9H-Fluoren-9-yl)methyl ((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino)-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.3
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	145.59
TPSA :	116.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	3.84
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.78

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00349 mg/ml ; 0.00000678 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.35
Solubility :	0.00023 mg/ml ; 0.000000446 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.56
Solubility :	0.00000142 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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