(6AR,9aS)-2-(4-(6-fluoropyridin-2-yl)benzyl)-5-methyl-3-(phenylamino)-5,6a,7,8,9,9a-hexahydrocyclope

Introduction

CAS No. :	1642303-38-5	MDL No. :	MFCD28385868
Formula :	C29H29FN7O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPIAAFIYOPWWJL-RFPXDPOKSA-N
M.W :	605.56	Pubchem ID :	72704434
Synonyms :		Chemical Name :	(6AR,9aS)-2-(4-(6-fluoropyridin-2-yl)benzyl)-5-methyl-3-(phenylamino)-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one phosphate

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	162.2
TPSA :	169.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.64
Solubility :	0.00137 mg/ml ; 0.00000227 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.27
Solubility :	0.000327 mg/ml ; 0.00000054 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.68
Solubility :	0.00000125 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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