DMT-DMF-dG

Introduction

CAS No. :	172361-60-3	MDL No. :	MFCD01630994
Formula :	C34H36N6O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	624.69	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.29
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	172.71
TPSA :	136.32 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.00128 mg/ml ; 0.00000204 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.15
Solubility :	0.000443 mg/ml ; 0.000000709 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.7
Solubility :	0.00000125 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.87

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

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