Fmoc-Dab(Dde)-OH

Introduction

CAS No. :	235788-61-1	MDL No. :	MFCD11111552
Formula :	C29H32N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	504.57	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	138.4
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	4.19
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.58
Solubility :	0.00131 mg/ml ; 0.0000026 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.11
Solubility :	0.0000391 mg/ml ; 0.0000000775 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.83
Solubility :	0.00000751 mg/ml ; 0.0000000149 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.97

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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