60835-75-8 2,3,5,6,8,9,11,12,14,15-Decahydrobenzo[b][1,4,7,10,13,16]hexaoxacyclooctadecine-18-carbox

Introduction

CAS No. :	60835-75-8	MDL No. :	MFCD00143277
Formula :	C17H24O8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GFQYJVLOPVAPGJ-UHFFFAOYSA-N
M.W :	356.37	Pubchem ID :	2724805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	1
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.07
TPSA :	92.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	3.69 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	22.1 mg/ml ; 0.0621 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.397 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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