Fmoc-Pro-Pro-OH

Introduction

CAS No. :	129223-22-9	MDL No. :	MFCD00237673
Formula :	C25H26N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRAQFWSWKRNOGU-VXKWHMMOSA-N
M.W :	434.48	Pubchem ID :	11133845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.61
TPSA :	87.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0138 mg/ml ; 0.0000318 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.92
Solubility :	0.00522 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00883 mg/ml ; 0.0000203 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.34

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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