Fmoc-12-Ado-OH

Introduction

CAS No. :	128917-74-8	MDL No. :	MFCD00235888
Formula :	C27H35NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVGIKYAQSSNFCH-UHFFFAOYSA-N
M.W :	437.57	Pubchem ID :	4243728
Synonyms :		Chemical Name :	Fmoc-12-Ado-OH

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.43
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	6.88
Log Po/w (WLOGP) :	6.51
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	6.36
Consensus Log Po/w :	5.61

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.11
Solubility :	0.000341 mg/ml ; 0.000000778 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.28
Solubility :	0.0000023 mg/ml ; 0.0000000053 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.81
Solubility :	0.00000067 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.23

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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