Fmoc-Dopa(acetonide)-OH

Introduction

CAS No. :	852288-18-7	MDL No. :	MFCD08064332
Formula :	C27H25NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHZLOTJPHMTVDI-QFIPXVFZSA-N
M.W :	459.49	Pubchem ID :	25058854
Synonyms :		Chemical Name :	Fmoc-Dopa(acetonide)-OH

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.37
TPSA :	94.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.75
Solubility :	0.000823 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.79
Solubility :	0.0000748 mg/ml ; 0.000000163 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.83
Solubility :	0.00000684 mg/ml ; 0.0000000149 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.44

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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