rel-(1r,4r)-4-((2-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexan-1-ol

Introduction

CAS No. :	251945-92-3	MDL No. :	MFCD12756289
Formula :	C18H20N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBZNJGHIKXAKQE-UHFFFAOYSA-N
M.W :	308.38	Pubchem ID :	9953065
Synonyms :	Slv 320	Chemical Name :	rel-(1r,4r)-4-((2-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexan-1-ol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.71
TPSA :	73.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.024 mg/ml ; 0.0000778 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.52
Solubility :	0.00941 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000584 mg/ml ; 0.00000189 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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