Fmoc-Pra-OH

Introduction

CAS No. :	198561-07-8	MDL No. :	MFCD01075095
Formula :	C20H17NO4	Boiling Point :	-
Linear Structure Formula :	HCCCH2CH(CO2H)NHCO2CH2C13H9	InChI Key :	DJGMNCKHNMRKFM-SFHVURJKSA-N
M.W :	335.35	Pubchem ID :	2734461
Synonyms :	Fmoc-Pra-OH

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.95
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0456 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.0101 mg/ml ; 0.00003 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.0035 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.88

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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