247127-51-1 Fmoc-Dap(Dde)-OH

Introduction

CAS No. :	247127-51-1	MDL No. :	MFCD01631974
Formula :	C28H30N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIPBZQFNSMWQIL-QFIPXVFZSA-N
M.W :	490.55	Pubchem ID :	135742649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	133.6
TPSA :	121.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00219 mg/ml ; 0.00000447 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.75
Solubility :	0.0000877 mg/ml ; 0.000000179 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.44
Solubility :	0.0000179 mg/ml ; 0.0000000365 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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