Reserpine hydrochloride

Introduction

CAS No. :	16994-56-2	MDL No. :	MFCD23379918
Formula :	C33H41ClN2O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYWIWGUMKCZKOO-BQTSRIDJSA-N
M.W :	645.14	Pubchem ID :	21155894
Synonyms :	Reserpine hydrochloride	Chemical Name :	Reserpine hydrochloride

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.52
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	172.49
TPSA :	117.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.0

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.48
Solubility :	0.000216 mg/ml ; 0.000000334 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.05
Solubility :	0.0000579 mg/ml ; 0.0000000897 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.89
Solubility :	0.0000827 mg/ml ; 0.000000128 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.0

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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