5'-O-DMT-2'-O-TBDMS-N-Bz-Adenosine

Introduction

CAS No. :	81265-93-2	MDL No. :	MFCD00080294
Formula :	C44H49N5O7Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAZIGOPASNJPCJ-GNECSJIWSA-N
M.W :	787.97	Pubchem ID :	13871229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	57
Num. arom. heavy atoms :	33
Fraction Csp3 :	0.32
Num. rotatable bonds :	15
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	220.17
TPSA :	139.08 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.93
Log Po/w (XLOGP3) :	7.53
Log Po/w (WLOGP) :	7.13
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	5.49

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.91
Solubility :	0.000000974 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.29
Solubility :	0.0000000408 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.46
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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