Fmoc-Pro-OPfp

Introduction

CAS No. :	86060-90-4	MDL No. :	MFCD00065672
Formula :	C26H18F5NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQBLOHXKGUNWRV-SFHVURJKSA-N
M.W :	503.42	Pubchem ID :	2733412
Synonyms :		Chemical Name :	Fmoc-Pro-OPfp

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.91
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.84
Log Po/w (XLOGP3) :	5.74
Log Po/w (WLOGP) :	7.42
Log Po/w (MLOGP) :	5.94
Log Po/w (SILICOS-IT) :	6.38
Consensus Log Po/w :	5.86

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.49
Solubility :	0.000165 mg/ml ; 0.000000327 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.68
Solubility :	0.000105 mg/ml ; 0.000000209 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.69
Solubility :	0.00000104 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

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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