1462950-10-2 Methyl 7-(5-fluoro-2-methoxyphenyl)-2-(methylsulfonyl)thieno[3,2-d]pyrimidine-6-carboxy

Introduction

CAS No. :	1462950-10-2	MDL No. :	MFCD29924783
Formula :	C16H13FN2O5S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QPNGNXMMUXZFPC-UHFFFAOYSA-N
M.W :	396.41	Pubchem ID :	86698061
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.67
TPSA :	132.07 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0292 mg/ml ; 0.0000735 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00257 mg/ml ; 0.00000648 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000578 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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

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