(7S,13R)-11-Fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-1,15-etheno-1H-pyrazolo[4,3-f][1,4,8,10]benzox

Introduction

CAS No. :	1802220-02-5	MDL No. :	MFCD31544350
Formula :	C18H18FN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIKPXCOQUIZNHB-WDEREUQCSA-N
M.W :	355.37	Pubchem ID :	135565923
Synonyms :		Chemical Name :	(7S,13R)-11-Fluoro-6,7,13,14-tetrahydro-7,13-dimethyl-1,15-etheno-1H-pyrazolo[4,3-f][1,4,8,10]benzoxatriazacyclotridecin-4(5H)-one

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.28
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.58
TPSA :	80.55 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.058 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.138 mg/ml ; 0.000388 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000849 mg/ml ; 0.00000239 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.48

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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