2,4-Dichlorobenzo[4,5]thieno[3,2-d]pyrimidine

Introduction

CAS No. :	160199-05-3	MDL No. :	MFCD13190347
Formula :	C10H4Cl2N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSWVSKQCYPFXJF-UHFFFAOYSA-N
M.W :	255.12	Pubchem ID :	57970085
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.94
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00291 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.43
Solubility :	0.000952 mg/ml ; 0.00000373 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.00079 mg/ml ; 0.0000031 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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