Z-D-Dapa(Fmoc)-OH

Introduction

CAS No. :	185968-90-5	MDL No. :	MFCD02684469
Formula :	C26H24N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVKNXKRRMCSKJJ-HSZRJFAPSA-N
M.W :	460.48	Pubchem ID :	51341843
Synonyms :		Chemical Name :	Z-D-Dapa(Fmoc)-OH

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.75
TPSA :	113.96 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	3.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00816 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.00047 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.46
Solubility :	0.0000161 mg/ml ; 0.000000035 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.42

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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