H-3-D-Pal-OH.HCl

Introduction

CAS No. :	350228-35-2	MDL No. :	MFCD03095567
Formula :	C8H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQBSJGFLBITOPT-OGFXRTJISA-N
M.W :	202.64	Pubchem ID :	52991978
Synonyms :		Chemical Name :	H-3-D-Pal-OH.HCl

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.26
TPSA :	76.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.68
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-2.36
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	133.0 mg/ml ; 0.658 mol/l
Class :	Very soluble
Log S (Ali) :	0.59
Solubility :	791.0 mg/ml ; 3.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.63 mg/ml ; 0.0327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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

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