1353553-07-7|2-Chloro-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidine

Introduction

CAS No. :	1353553-07-7	MDL No. :	MFCD30185158
Formula :	C12H6ClN3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZXIACCHHSKZIA-UHFFFAOYSA-N
M.W :	307.71	Pubchem ID :	86682828
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.76
TPSA :	109.07 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.00774 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.95
Solubility :	0.000344 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00448 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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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