4-Hydrazinyl-6-methylthieno[2,3-d]pyrimidine

Introduction

CAS No. :	439692-69-0	MDL No. :	N/A
Formula :	C7H8N4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACDBTJHVXFDSII-UHFFFAOYSA-N
M.W :	180.23	Pubchem ID :	39080263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.59
TPSA :	92.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.701 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.153 mg/ml ; 0.000847 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.38 mg/ml ; 0.00211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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