4-Iodo-6-phenylthieno[2,3-d]pyrimidine

Introduction

CAS No. :	718615-92-0	MDL No. :	MFCD28040989
Formula :	C12H7IN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KFSCOHGEHTZQLL-UHFFFAOYSA-N
M.W :	338.17	Pubchem ID :	11739231
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.57
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00322 mg/ml ; 0.00000952 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.00626 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000314 mg/ml ; 0.000000929 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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

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