(7-Methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanol

Introduction

CAS No. :	1638771-55-7	MDL No. :	MFCD27987490
Formula :	C8H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYFDKTDEIDBTOR-UHFFFAOYSA-N
M.W :	163.18	Pubchem ID :	118798195
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.92
TPSA :	50.94 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	11.0 mg/ml ; 0.0675 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	74.5 mg/ml ; 0.456 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.96 mg/ml ; 0.012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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