2,4-Dichloro-6,7-dihydrothieno[3,2-d]pyrimidine

Introduction

CAS No. :	74901-69-2	MDL No. :	MFCD11109461
Formula :	C6H4Cl2N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUVQFHMQHBMFCI-UHFFFAOYSA-N
M.W :	207.08	Pubchem ID :	45789967
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.62
TPSA :	51.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.121 mg/ml ; 0.000582 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0759 mg/ml ; 0.000366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0581 mg/ml ; 0.000281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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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